1-{5-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 402995
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-13(26)17-11-18(23-22-17)20(27)25-9-7-15(8-10-25)19-16(12-21-24-19)14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: YPFXLXCTTYZMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.838083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5015599
• LogD (pH = 7.4): 1.3723891
• Log P: 1.5035671
• 摩尔折射率: 104.0892 cm^3
• 极化性: 39.548954 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.24
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4